Brain HPC Psi4 Kernel Execute
brain_hpc_psi4_kernel_execute
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Execute Python code in PSI4 REPL session (v1.7).
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
input_data |
string | yes | Input data for calculation |
Examples
Execute code in PSI4 kernel session
User has an active PSI4 kernel session and wants to execute Python/PSI4 code interactively, preserving state between executions for iterative calculations or exploration.
Prompt: “Run this PSI4 code in my active kernel session to calculate the energy of methane”
brain_hpc_psi4_kernel_execute(input_data='{"kernel_id": "psi4-session-001", "code": "energy = psi4.energy(\'hf/sto-3g\')"}')Usage notes
- Psi4 HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
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